tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C25H31ClN3O5S+ — CID 90971762

About tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 90971762) has the molecular formula C25H31ClN3O5S+ and a molecular weight of 521.06 g/mol. Its IUPAC name is tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate
• PubChem CID: 90971762
• Molecular Formula: C25H31ClN3O5S+
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.17
• IUPAC Name: tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate
• SMILES: C[C@@H]1CCC[N+]1(C(=O)OC(C)(C)C)c1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
• InChI: InChI=1S/C25H30ClN3O5S/c1-16-6-5-13-29(16,24(32)34-25(2,3)4)18-9-7-17(8-10-18)28-15-19(33-23(28)31)14-27-22(30)20-11-12-21(26)35-20/h7-12,16,19H,5-6,13-15H2,1-4H3/p+1/t16-,19?,29?/m1/s1
• InChIKey: QNMZVGNOLQYEAC-FSIRYNTMSA-O
• XLogP: 5.58
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?

The IUPAC name of tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 90971762) is tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate is C[C@@H]1CCC[N+]1(C(=O)OC(C)(C)C)c1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1.

What is the InChIKey of tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?

The InChIKey is QNMZVGNOLQYEAC-FSIRYNTMSA-O. The full InChI is InChI=1S/C25H30ClN3O5S/c1-16-6-5-13-29(16,24(32)34-25(2,3)4)18-9-7-17(8-10-18)28-15-19(33-23(28)31)14-27-22(30)20-11-12-21(26)35-20/h7-12,16,19H,5-6,13-15H2,1-4H3/p+1/t16-,19?,29?/m1/s1.

What are the key properties of tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate?

tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 521.06 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 90971762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).